OPReactantPairId: 1814, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].CC[OH:10].CCO

OrbPairId : 1833, Prediction : -1.524595

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].CC[OH:10].CCO

OrbPairId : 436118, Prediction : 1.415364

OPReactantPairId: 3248, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=CC=N[CH:11]=[CH:10]1.C1=CC=NC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3682, Prediction : 5.557138

Neg data
c1ccncc1.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3804426, Prediction : 5.871163

OPReactantPairId: 2930, ReactionConditionsId: 7

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3062, Prediction : 18.719520
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3063, Prediction : 18.359833

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3834678, Prediction : 19.882008

OPReactantPairId: 1735, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCOC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1748, Prediction : 9.532480

Neg data
CCOc1ccccc1Br.CCOC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 453315, Prediction : 11.351682

OPReactantPairId: 3227, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:13]1=[C:12]([CH:11]=[CH:10]C(=C1)[N+](=O)[O-])Br.COC1=C(C=CC(=C1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 3638, Prediction : 3.337067

Neg data
COc1cc(ccc1Br)[N+](=O)[O-].COC1=C([CH:13]=[CH:12][C:11](=[CH:10]1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 3968804, Prediction : 5.109220
COc1cc(ccc1Br)[N+](=O)[O-].C[O:12][C:11]1=[C:10](C=CC(=C1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 3811518, Prediction : 3.735714

OPReactantPairId: 2300, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C(CC)C1=CC=CC=C1.CCC(=[OH+])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2359, Prediction : 18.759044

Neg data
CCC(=[OH+])c1ccccc1.CC[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2749501, Prediction : 19.643033

OPReactantPairId: 3116, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H-].[H-:10].[H:20][N:21](C)C(=O)C=C(CC1=CC=CC=C1)O.CNC(=O)C=C(CC1=CC=CC=C1)O

OrbPairId : 3475, Prediction : 23.647801

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)NC)CC1=CC=CC=C1.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 3467758, Prediction : 28.477787

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 1686, Prediction : 10.293786
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 1687, Prediction : 10.958706

Neg data
C[C:11](=[CH2:10])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 157032, Prediction : 10.832014

OPReactantPairId: 1705, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1715, Prediction : 9.682791
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1716, Prediction : 9.796388

Neg data
c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 750402, Prediction : 10.511558
c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 215538, Prediction : 9.723588

OPReactantPairId: 1884, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH2:10].CCN.C=C[C:20](=[O:21])Cl.C=CC(=O)Cl

OrbPairId : 1909, Prediction : 1.964739

Neg data
CCN.CCN.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 590640, Prediction : 4.888643

OPReactantPairId: 3020, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[N:10](C)C1=CC=CC=C1.CN(C)C1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3154, Prediction : 10.257586

Neg data
CN(C)c1ccccc1.C[N:12](C)[C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3315810, Prediction : 14.012205

OPReactantPairId: 3775, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][O+:21]=C1CCCCC1.C1CCC(=[OH+])CC1.C1=CC=[N:10]C=C1.C1=CC=NC=C1

OrbPairId : 4413, Prediction : 1.640618

Neg data
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1

OrbPairId : 5418615, Prediction : 4.329121
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1

OrbPairId : 5416546, Prediction : 6.235332
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5411447, Prediction : 3.151127
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409319, Prediction : 5.104868

OPReactantPairId: 2019, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].[OH2:10].O

OrbPairId : 3881, Prediction : 8.499159

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].[OH2:10].O

OrbPairId : 909648, Prediction : 12.634653

OPReactantPairId: 3217, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC(=O)O[C:20](=[O:21])C.CC(=O)OC(=O)C.C(C(C=N[OH:10])O)O.C(C(C=NO)O)O

OrbPairId : 3604, Prediction : -2.507742

Neg data
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)O)[OH:10].C(C(C=NO)O)O

OrbPairId : 3998667, Prediction : -2.040584
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O.C(C(C=NO)O)O

OrbPairId : 3977820, Prediction : -0.863129

OPReactantPairId: 2452, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][CH:10](C)CC.[Li]C(C)CC.CC1[CH2:20][O:21]1.CC1CO1

OrbPairId : 2528, Prediction : 32.613706

Neg data
[Li:11][CH:10](C)CC.[Li]C(C)CC.C[CH:20]1C[O:21]1.CC1CO1

OrbPairId : 1827335, Prediction : 32.865072

OPReactantPairId: 1884, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH2:10].CCN.C=C[C:20](=[O:21])Cl.C=CC(=O)Cl

OrbPairId : 2562, Prediction : 0.817486

Neg data
CCN.CCN.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 595465, Prediction : 3.941874

OPReactantPairId: 1608, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 3993, Prediction : 6.592290

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 425099, Prediction : 10.625388

OPReactantPairId: 3379, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCOC1=CC=CC=C1.C=CCCCOC1=CC=CC=C1.F

OrbPairId : 3971, Prediction : 3.896607

Neg data
[H:20][F:21].C=CCCCOc1ccccc1.C=CCCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4452405, Prediction : 7.127180

OPReactantPairId: 2723, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[OH:10].CCO.C=C[C:20](=[O:21])Cl.C=CC(=O)Cl

OrbPairId : 2826, Prediction : -2.929697

Neg data
CCO.CCO.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 2531520, Prediction : 3.941874

OPReactantPairId: 2723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[OH:10].CCO.C=C[C:20](=[O:21])Cl.C=CC(=O)Cl

OrbPairId : 3235, Prediction : -1.770185

Neg data
CCO.CCO.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 2525954, Prediction : 4.888643

OPReactantPairId: 2760, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2867, Prediction : 9.847647
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868, Prediction : 9.473034

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868822, Prediction : 12.743046

OPReactantPairId: 3409, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F

OrbPairId : 4004, Prediction : 12.324512
C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F

OrbPairId : 4007, Prediction : 12.420714

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F

OrbPairId : 4543934, Prediction : 12.775550

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data
C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 3155, Prediction : -4.949381

Neg data
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388946, Prediction : 0.143476
[H:20][O:21]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4388813, Prediction : 0.143476
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382884, Prediction : -3.040806

OPReactantPairId: 2751, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][CH2:10]C=C.[Li]CC=C.CC1[CH2:20][O:21]1.CC1CO1

OrbPairId : 2857, Prediction : 31.377975

Neg data
[Li:11][CH2:10]C=C.[Li]CC=C.C[CH:20]1C[O:21]1.CC1CO1

OrbPairId : 2657603, Prediction : 31.631336

OPReactantPairId: 2198, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[C:11]1(CCC[CH+:20]1)[CH3:10].CC1(CCC[CH+]1)C

OrbPairId : 2244, Prediction : -3.540763

Neg data
C[C:11]1([CH2:10]CC[CH+:20]1)C.CC1(CCC[CH+]1)C

OrbPairId : 1251393, Prediction : -2.862483

OPReactantPairId: 1735, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCOC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3624, Prediction : 9.164410

Neg data
CCOc1ccccc1Br.CCOC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 440659, Prediction : 10.986453

OPReactantPairId: 1705, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 3612, Prediction : 9.315116
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 3613, Prediction : 9.428505

Neg data
c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 783744, Prediction : 10.143319
c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 221285, Prediction : 9.355647

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].[OH2:10].O

OrbPairId : 2052, Prediction : 8.865551

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].[OH2:10].O

OrbPairId : 909613, Prediction : 13.030593

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 1608, Prediction : 6.858869

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 389178, Prediction : 10.918609

OPReactantPairId: 3800, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CCC(=O)C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 4441, Prediction : -0.707461

Neg data
C1CC[C:20](=[O:21])C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 5928934, Prediction : -0.492014

OPReactantPairId: 2253, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C1C[CH2:10][C:11]2(C1)CCC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 2306, Prediction : -4.176282

Neg data
C1CCC2(C1)C[CH2:10][CH2:11][CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1446585, Prediction : -4.054269
C1CC[C:11]2(C1)[CH2:10]CC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1423795, Prediction : -3.716900

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C(C)CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3114, Prediction : 19.312015

Neg data
C[C:20](=[OH+:21])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3166731, Prediction : 21.402680

OPReactantPairId: 2183, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CCNC(C)(C)[OH:10].CCNC(C)(C)O.[OH3+]

OrbPairId : 2418, Prediction : 15.561426

Neg data
[H:20][OH2+:21].CC[NH:10]C(C)(C)O.CCNC(C)(C)O.[OH3+]

OrbPairId : 1214654, Prediction : 17.165569

OPReactantPairId: 2151, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 2193, Prediction : 24.681191
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 2194, Prediction : 24.354286

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 1501975, Prediction : 24.823732